ChemSpider 2D Image | 7-Methyl-3-methylene-6-octenenitrile | C10H15N

7-Methyl-3-methylene-6-octenenitrile

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID105265

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

26410-85-5 [RN]
6-Octenenitrile, 7-methyl-3-methylene- [ACD/Index Name]
7-Methyl-3-methylen-6-octennitril [German] [ACD/IUPAC Name]
7-Methyl-3-methylene-6-octenenitrile [ACD/IUPAC Name]
7-Méthyl-3-méthylène-6-octènenitrile [French] [ACD/IUPAC Name]
7-methyl-3-methylene-6-octenonitrile
27285-09-2 [RN]
7-METHYL-3-METHYLIDENEOCT-6-ENENITRILE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 249.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 110.4±6.6 °C
Index of Refraction: 1.457
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.20
ACD/KOC (pH 5.5): 1838.42
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.20
ACD/KOC (pH 7.4): 1838.42
Polar Surface Area: 24 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 175.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.052  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.05
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -1.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.4661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5343
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.61 Pa (0.0496 mm Hg)
  Log Koa (Koawin est  ): 5.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-007 
       Octanol/air (Koa) model:  7.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.63E-005 
       Octanol/air (Koa) model:  6.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3471 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.6
      Log Koc:  2.647 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.029 (BCF = 106.9)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000269 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.906  hours
    Half-Life from Model Lake :        145  hours   (6.043 days)

 Removal In Wastewater Treatment:
    Total removal:              23.01  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.08  percent
    Total to Air:                9.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0751          0.486        1000       
   Water     19              360          1000       
   Soil      80              720          1000       
   Sediment  0.917           3.24e+003    0          
     Persistence Time: 416 hr

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